4-[(4-{2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylphenoxy}piperidin-1-yl)methyl]pyridine

• ChemBase编号: 756282
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(C(=O)N2CC(CC2)COC)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: COCC1CCN(C1)C(=O)c1cc(C)ccc1OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C25H33N3O3/c1-19-3-4-24(23(15-19)25(29)28-14-7-21(17-28)18-30-2)31-22-8-12-27(13-9-22)16-20-5-10-26-11-6-20/h3-6,10-11,15,21-22H,7-9,12-14,16-18H2,1-2H3
• InChIKey: MDVIDXPFXZMFLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylphenoxy}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 4-[(4-{2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylphenoxy}piperidin-1-yl)methyl]pyridine
• 别名: 4-{[4-(2-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-4-methylphenoxy)-1-piperidinyl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.26321477
• LogD (pH = 7.4): 1.4992446
• Log P: 2.1793702
• 摩尔折射率: 122.9347 cm^3
• 极化性: 47.153004 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.82
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6